Predicting the octanol solubility of organic compounds

Brittany Admire, Samuel H. Yalkowsky

Research output: Contribution to journalArticle

11 Scopus citations

Abstract

The molar octanol solubility of an organic nonelectrolytes can be reasonably predicted solely from its melting point provided that its liquid (or a hypothetical super-cooled liquid) form is miscible with octanol. The aim of this work is to develop criteria to determine if the real or hypothetical liquid form of a given compound will be miscible with octanol based on its molar volume and solubility parameter. Fortunately, most organic compounds (including most drugs) conform to the criteria for complete liquid miscibility, and therefore have solubilities that are proportional to their melting points. The results show that more than 95% of the octanol solubilities studied are predicted with an error of less than 1 logarithmic unit.

Original languageEnglish (US)
Pages (from-to)2112-2119
Number of pages8
JournalJournal of pharmaceutical sciences
Volume102
Issue number7
DOIs
StatePublished - Jul 2013

Keywords

  • Physicochemical properties
  • QSPR
  • Solubility
  • Structure-property relationship (SPR)
  • Thermodynamics

ASJC Scopus subject areas

  • Pharmaceutical Science

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